8-methoxy-5-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}quinoline

• ChemBase编号: 326578
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(c2c(nccc2)c(cc1)OC)c1ncc(CN2CCN(CC2)C)cc1
• Canonical SMILES: COc1ccc(c2c1nccc2)c1ccc(cn1)CN1CCN(CC1)C
• InChI: InChI=1S/C21H24N4O/c1-24-10-12-25(13-11-24)15-16-5-7-19(23-14-16)17-6-8-20(26-2)21-18(17)4-3-9-22-21/h3-9,14H,10-13,15H2,1-2H3
• InChIKey: GJHINLNMPXGUQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-5-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}quinoline
• IUPAC传统名: 8-methoxy-5-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}quinoline
• 别名: 8-methoxy-5-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.091904365
• LogD (pH = 7.4): 1.6833752
• Log P: 2.577149
• 摩尔折射率: 103.6426 cm^3
• 极化性: 43.011204 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.86
• LOG S: -1.47
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4